N4-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N4-methyl-2-(pyrrolidin-1-yl)pyrimidine-4,6-diamine

• ChemBase编号: 576504
• 分子式: C16H23N7
• 平均质量: 313.40072
• 单一同位素质量: 313.20149377
• SMILES: c1(nc(cc(n1)N)N(Cc1n[nH]c(c1)C1CC1)C)N1CCCC1
• Canonical SMILES: Nc1cc(nc(n1)N1CCCC1)N(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C16H23N7/c1-22(10-12-8-13(21-20-12)11-4-5-11)15-9-14(17)18-16(19-15)23-6-2-3-7-23/h8-9,11H,2-7,10H2,1H3,(H,20,21)(H2,17,18,19)
• InChIKey: ZKOGBZPNQMMNES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N4-methyl-2-(pyrrolidin-1-yl)pyrimidine-4,6-diamine
• IUPAC传统名: N4-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N4-methyl-2-(pyrrolidin-1-yl)pyrimidine-4,6-diamine
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-2-pyrrolidin-1-ylpyrimidine-4,6-diamine

理论计算性质

JChem

• Acid pKa: 14.068525
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2313285
• LogD (pH = 7.4): 2.3540642
• Log P: 2.4438555
• 摩尔折射率: 94.5148 cm^3
• 极化性: 33.396557 Å^3
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.7
• LOG S: -3.79
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 5